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ASINEX-ZINC04142815

 MMsINC code: MMs00310445
Type: Ionized
Formula: C15H24NO+
SMILES:   OC1(CC([NH+](CC1C)C)C)c1ccc(cc1)C
InChI:   InChI=1/C15H23NO/c1-11-5-7-14(8-6-11)15(17)9-13(3)16(4)10-12(15)2/h5-8,12-13,17H,9-10H2,1-4H3/p+1/t12-,13+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.4484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.363 g/mol  logS: -2.58468  SlogP: 1.43712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123151  Sterimol/B1: 3.20919  Sterimol/B2: 3.70037  Sterimol/B3: 4.2473
  Sterimol/B4: 4.65732  Sterimol/L: 14.0714 
 
 Surface and Volume Properties
  Accessible surface: 468.537  Positive charged surface: 355.085  Negative charged surface: 113.452  Volume: 262
  Hydrophobic surface: 381.255  Hydrophilic surface: 87.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00310444
ASINEX-ZINC04142815